3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane

C32H35F7N4O3 — CID 156809971

IUPAC3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane
SMILESC=Nc1c(CN)cc(C=O)cc1OC(F)(F)F.CC.CNCC(c1cc2c(c(-c3ccc(F)cc3)n1)OCC2C(F)(F)F)C1CC1
InChIInChI=1S/C20H20F4N2O.C10H9F3N2O2.C2H6/c1-25-9-15(11-2-3-11)17-8-14-16(20(22,23)24)10-27-19(14)18(26-17)12-4-6-13(21)7-5-12;1-15-9-7(4-14)2-6(5-16)3-8(9)17-10(11,12)13;1-2/h4-8,11,15-16,25H,2-3,9-10H2,1H3;2-3,5H,1,4,14H2;1-2H3
InChIKeyADCBGWFEXFJVKA-UHFFFAOYSA-N
MW656.64 g/mol
LogP7.85
Rot. Bonds9

About 3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane

3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane (PubChem CID 156809971) has the molecular formula C32H35F7N4O3 and a molecular weight of 656.64 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane.

Molecular Properties

Compound Name3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane
PubChem CID156809971
Molecular FormulaC32H35F7N4O3
Molecular Weight656.64 g/mol
Exact Mass656.26
IUPAC Name3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane
SMILESC=Nc1c(CN)cc(C=O)cc1OC(F)(F)F.CC.CNCC(c1cc2c(c(-c3ccc(F)cc3)n1)OCC2C(F)(F)F)C1CC1
InChIInChI=1S/C20H20F4N2O.C10H9F3N2O2.C2H6/c1-25-9-15(11-2-3-11)17-8-14-16(20(22,23)24)10-27-19(14)18(26-17)12-4-6-13(21)7-5-12;1-15-9-7(4-14)2-6(5-16)3-8(9)17-10(11,12)13;1-2/h4-8,11,15-16,25H,2-3,9-10H2,1H3;2-3,5H,1,4,14H2;1-2H3
InChIKeyADCBGWFEXFJVKA-UHFFFAOYSA-N
XLogP7.85
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.64
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane with MolForge

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Related Compounds

US11420976, Example 10
CID 163633832
US11420976, Example 59e
CID 165436721
N-cyclopropyl-2-(phenoxymethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 68465424
N-cyclopropyl-1-[[3-(difluoromethoxy)phenyl]methyl]-2-(phenoxymethyl)indole-5-carboxamide
CID 68466963
N-butyl-2-(phenoxymethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 68467355
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-1H-quinoline-6-carboxamide
CID 117924812
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-(difluoromethoxy)-2-oxo-1,3-dihydroindole-5-carboxamide
CID 122502776
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 122502783
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-methoxy-2-oxo-1,3-dihydroindole-5-carboxamide
CID 122502786
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-methoxy-2-oxo-1,3-dihydroindole-5-carboxamide
CID 122502798
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide
CID 122502833
N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-7-methoxy-2-oxo-1,3-dihydroindole-5-carboxamide
CID 122502875

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane?
The IUPAC name of 3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane (CID 156809971) is 3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane.
What is the SMILES notation for 3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane?
The canonical SMILES for 3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane is C=Nc1c(CN)cc(C=O)cc1OC(F)(F)F.CC.CNCC(c1cc2c(c(-c3ccc(F)cc3)n1)OCC2C(F)(F)F)C1CC1.
What is the InChIKey of 3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane?
The InChIKey is ADCBGWFEXFJVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O.C10H9F3N2O2.C2H6/c1-25-9-15(11-2-3-11)17-8-14-16(20(22,23)24)10-27-19(14)18(26-17)12-4-6-13(21)7-5-12;1-15-9-7(4-14)2-6(5-16)3-8(9)17-10(11,12)13;1-2/h4-8,11,15-16,25H,2-3,9-10H2,1H3;2-3,5H,1,4,14H2;1-2H3.
What are the key properties of 3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane?
3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane has a molecular weight of 656.64 g/mol, XLogP of 7.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(methylideneamino)-5-(trifluoromethoxy)benzaldehyde;2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-N-methylethanamine;ethane is sourced from PubChem (CID 156809971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).